2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C28H55N13O6 — CID 123406355

About 2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 123406355) has the molecular formula C28H55N13O6 and a molecular weight of 669.83 g/mol. Its IUPAC name is 2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 123406355
• Molecular Formula: C28H55N13O6
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.44
• IUPAC Name: 2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCCC(NC(=O)C(N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C28H55N13O6/c29-12-11-19(25(45)41-16-6-10-21(41)24(44)40-20(26(46)47)9-5-15-38-28(34)35)39-23(43)18(31)8-1-3-13-36-22(42)17(30)7-2-4-14-37-27(32)33/h17-21H,1-16,29-31H2,(H,36,42)(H,39,43)(H,40,44)(H,46,47)(H4,32,33,37)(H4,34,35,38)
• InChIKey: KROMCBSZKAWFOP-UHFFFAOYSA-N
• XLogP: -4.18
• TPSA: 351.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 123406355) is 2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCCC(NC(=O)C(N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is KROMCBSZKAWFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N13O6/c29-12-11-19(25(45)41-16-6-10-21(41)24(44)40-20(26(46)47)9-5-15-38-28(34)35)39-23(43)18(31)8-1-3-13-36-22(42)17(30)7-2-4-14-37-27(32)33/h17-21H,1-16,29-31H2,(H,36,42)(H,39,43)(H,40,44)(H,46,47)(H4,32,33,37)(H4,34,35,38).

What are the key properties of 2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 669.83 g/mol, XLogP of -4.18, 23 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 123406355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).